7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C16H13BrO2S2 — CID 80739008

IUPAC7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrC(c1ccc2c(c1)OCCCO2)c1cc2sccc2s1
InChIInChI=1S/C16H13BrO2S2/c17-16(15-9-14-13(21-15)4-7-20-14)10-2-3-11-12(8-10)19-6-1-5-18-11/h2-4,7-9,16H,1,5-6H2
InChIKeyWXOQMFZMCQWFKV-UHFFFAOYSA-N
MW381.32 g/mol
LogP5.61
Rot. Bonds2

About 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 80739008) has the molecular formula C16H13BrO2S2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID80739008
Molecular FormulaC16H13BrO2S2
Molecular Weight381.32 g/mol
Exact Mass379.95
IUPAC Name7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrC(c1ccc2c(c1)OCCCO2)c1cc2sccc2s1
InChIInChI=1S/C16H13BrO2S2/c17-16(15-9-14-13(21-15)4-7-20-14)10-2-3-11-12(8-10)19-6-1-5-18-11/h2-4,7-9,16H,1,5-6H2
InChIKeyWXOQMFZMCQWFKV-UHFFFAOYSA-N
XLogP5.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene
CID 80739025
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80538784
5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745040
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
2,3-dihydro-1-benzofuran-5-yl(thieno[3,2-b]thiophen-5-yl)methanamine
CID 80733287
2,3-dihydro-1-benzofuran-5-yl(thieno[3,2-b]thiophen-5-yl)methanol
CID 80746102
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097900
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
6-chloro-7-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80738912

Frequently Asked Questions

What is the IUPAC name of 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 80739008) is 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is BrC(c1ccc2c(c1)OCCCO2)c1cc2sccc2s1.
What is the InChIKey of 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is WXOQMFZMCQWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2S2/c17-16(15-9-14-13(21-15)4-7-20-14)10-2-3-11-12(8-10)19-6-1-5-18-11/h2-4,7-9,16H,1,5-6H2.
What are the key properties of 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 381.32 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 80739008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).